Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
106 (1997), S. 7241-7248
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We present a computer simulation study of simple models of alkali metal–alkali halide melts Mx[MX]1−x. The geometries are modeled using the primitive model of hard spheres, the electronic structure is described by a tight-binding Hamiltonian including the crucial component of Madelung potential fluctuations. Electronic defects like F centers are treated by a novel variational ansatz. We focus on the computation of experimentally measured quantities like the optical absorption or the electronic conductivity and the paramagnetic susceptibility as a function of x. Despite the simplicity of the underlying model, simulation and experiment are in good agreement in the entire region from nonmetallic to metallic states. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.473736
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